Related papers: Misfit-Dislocation-Mediated Heteroepitaxial Island…
Atomic diffusion is usually understood as a succession of random, independent displacements of an adatom over the surface's potential energy landscape. Nevertheless, an analysis of Molecular Dynamics simulations of self-diffusion on Cu(111)…
Revealing statistics of H-defect interactions provides insights into significant ductility loss due to the particular strain partitioning in H-charged structural alloys. Experimental investigation of these interactions is extremely…
The design of low dimensional materials through surface assisted self-assembly requires a better understanding of the factors that limit and control surface diffusion. We reveal how substrate surface defects hinder the mobility of…
We investigate island formation during heteroepitaxial growth using an atomistic model that incorporates deposition, activated diffusion and stress relaxation. For high misfit the system naturally evolves into a state characterized by a…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
We present a combined experimental and theoretical study of submonolayer heteroepitaxial growth of Ag on Si(111)-7x7 at temperatures from 420 K to 550 K when Ag atoms can easily diffuse on the surface and the reconstruction 7x7 remains…
We study one-dimensional models of particle diffusion and attachment/detachment from islands where the detachment rates gamma(m) of particles at the cluster edges increase with cluster mass m. They are expected to mimic the effects of…
In situ low-energy electron microscopy was used to study interlayer mass transport kinetics during annealing of three-dimensional (3D) TiN(111) mounds, consisting of stacked 2D islands, at temperatures T between 1550 and 1700 K. At each T,…
We study the collective diffusion in chain structures on anisotropic substrates like (112) bcc and (110) fcc surfaces with deep troughs in the substrate potential corrugation. These chain structures are aligned normal to the troughs and can…
We introduce an off-lattice model with continuous particle distances and pair-potential interactions which allows for the efficient simulation of strained heteroepitaxial growth by means of kinetic Monte Carlo (KMC) simulations. We discuss…
A bimodal size distribution of two dimensional islands is inferred during interface formation in heteroepitaxial growth of Bismuth Ferrite on (001) oriented SrTiO3 by sputter deposition. Features observed by in-situ x-ray scattering are…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…
We determine the critical layer thickness for the appearance of misfit dislocations as a function of the misfit between the lattice constants of the substrate and the adsorbate from Kinetic Monte Carlo (KMC) simulations of heteroepitaxial…
A theoretical study is made on He scattering from three fundamental classes of disordered ad-layers: (a) Translationally random adsorbates, (b) disordered compact islands and (c) fractal submonolayers. The implications of the results to…
We studied self-diffusion of small 2D Ni islands (consisting of up to 10 atoms) on Ni (111) surface using a self-learning kinetic Monte Carlo (SLKMC-II) method with an improved pattern-recognition scheme that allows inclusion of both fcc…
Single-layer atom or vacancy clusters in the presence of electromigration are studied theoretically assuming an isotropic medium. A variety of distinctive behaviors distinguish the response in the three standard limiting cases of periphery…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
Extensive numerical simulation are reported for the structure and dynamics of large clusters on metal(100) surfaces. Different types of perimeter hopping processes makes center-of-mass of the cluster to follow a a random walk trajectory.…
Non-linear transport properties of single-layer metal-on-metal islands driven with strong static and time-dependent forces are studied. We apply a semi-empirical lattice model and use master equation and kinetic Monte Carlo simulation…